[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(4,5-dihydroxycyclohex-2-en-1-ylidene)methyl]phosphonic acid

C16H23N3O13P2 — CID 91157813

About [[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(4,5-dihydroxycyclohex-2-en-1-ylidene)methyl]phosphonic acid

[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(4,5-dihydroxycyclohex-2-en-1-ylidene)methyl]phosphonic acid (PubChem CID 91157813) has the molecular formula C16H23N3O13P2 and a molecular weight of 527.32 g/mol. Its IUPAC name is [[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(4,5-dihydroxycyclohex-2-en-1-ylidene)methyl]phosphonic acid.

Molecular Properties

• Compound Name: [[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(4,5-dihydroxycyclohex-2-en-1-ylidene)methyl]phosphonic acid
• PubChem CID: 91157813
• Molecular Formula: C16H23N3O13P2
• Molecular Weight: 527.32 g/mol
• Exact Mass: 527.07
• IUPAC Name: [[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(4,5-dihydroxycyclohex-2-en-1-ylidene)methyl]phosphonic acid
• SMILES: Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OC(=C3C=CC(O)C(O)C3)P(=O)(O)O)[C@H](O)C2O)c(=O)n1
• InChI: InChI=1S/C16H23N3O13P2/c17-11-3-4-19(16(24)18-11)14-13(23)12(22)10(31-14)6-30-34(28,29)32-15(33(25,26)27)7-1-2-8(20)9(21)5-7/h1-4,8-10,12-14,20-23H,5-6H2,(H,28,29)(H2,17,18,24)(H2,25,26,27)/t8?,9?,10-,12+,13?,14-/m1/s1
• InChIKey: SIBHDELRYLKKJQ-SNQQSANFSA-N
• XLogP: -2.35
• TPSA: 264.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	527.32
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(4,5-dihydroxycyclohex-2-en-1-ylidene)methyl]phosphonic acid?

The IUPAC name of [[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(4,5-dihydroxycyclohex-2-en-1-ylidene)methyl]phosphonic acid (CID 91157813) is [[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(4,5-dihydroxycyclohex-2-en-1-ylidene)methyl]phosphonic acid.

What is the SMILES notation for [[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(4,5-dihydroxycyclohex-2-en-1-ylidene)methyl]phosphonic acid?

The canonical SMILES for [[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(4,5-dihydroxycyclohex-2-en-1-ylidene)methyl]phosphonic acid is Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OC(=C3C=CC(O)C(O)C3)P(=O)(O)O)[C@H](O)C2O)c(=O)n1.

What is the InChIKey of [[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(4,5-dihydroxycyclohex-2-en-1-ylidene)methyl]phosphonic acid?

The InChIKey is SIBHDELRYLKKJQ-SNQQSANFSA-N. The full InChI is InChI=1S/C16H23N3O13P2/c17-11-3-4-19(16(24)18-11)14-13(23)12(22)10(31-14)6-30-34(28,29)32-15(33(25,26)27)7-1-2-8(20)9(21)5-7/h1-4,8-10,12-14,20-23H,5-6H2,(H,28,29)(H2,17,18,24)(H2,25,26,27)/t8?,9?,10-,12+,13?,14-/m1/s1.

What are the key properties of [[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(4,5-dihydroxycyclohex-2-en-1-ylidene)methyl]phosphonic acid?

[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(4,5-dihydroxycyclohex-2-en-1-ylidene)methyl]phosphonic acid has a molecular weight of 527.32 g/mol, XLogP of -2.35, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(4,5-dihydroxycyclohex-2-en-1-ylidene)methyl]phosphonic acid is sourced from PubChem (CID 91157813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).